7-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4H-chromene-2-carboxamide

• ChemBase编号: 400858
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H20N4O3/c1-13-5-6-15-16(25)11-18(27-17(15)10-13)19(26)23-14-4-2-9-24(12-14)20-21-7-3-8-22-20/h3,5-8,10-11,14H,2,4,9,12H2,1H3,(H,23,26)
• InChIKey: RDIGNVCKSFQOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4H-chromene-2-carboxamide
• IUPAC传统名: 7-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]chromene-2-carboxamide
• 别名: 7-methyl-4-oxo-N-[1-(2-pyrimidinyl)-3-piperidinyl]-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.32819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3556955
• LogD (pH = 7.4): 2.3578389
• Log P: 2.3578668
• 摩尔折射率: 102.6926 cm^3
• 极化性: 37.866913 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3